GENERAL INFO

Title: 000003647
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1813
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 F 3 N 3 O 4 S 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1868.74797840 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4706 -7.8077 1.4361 8.0737

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.6690 -129.7945 -135.4887 28.8237 18.1177 9.0514

JOB |

Energies

Energy Value Units
SCF Done: -1868.74796832 Eh
Zero-point correction 0.171171 Eh
Thermal correction to Energy 0.191443 Eh
Thermal correction to Enthalpy 0.192387 Eh
Thermal correction to Gibbs Free Energy 0.122597 Eh
Sum of electronic and zero-point Energies -1868.576798 Eh
Sum of electronic and thermal Energies -1868.556526 Eh
Sum of electronic and thermal Enthalpies -1868.555582 Eh
Sum of electronic and thermal Free Energies -1868.625372 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6079 7.7929 1.3683 8.0738

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.7252 -128.8199 -136.2909 28.7919 -19.0306 -8.2242

Report data Creative Commons License
This HTML file Creative Commons License